Algorithm for the structure of large spherical clusters

Abstract

An algorithm has been developed for calculating the geometrical structure of large spherical clusters. The Cartesian coordinates of the atoms and of the neighbouring atoms as well as of the atoms in the shell are also determined. The procedure contains a simple sorting method. The storage requirement of the algorithm is aboutN+CN2/3, whereN is the number of the atoms in the cluster, andC ranges from 0.38 to 1.54.